Compound Detail
CHEMBL3989870
BERZOSERTIB 🧪 Phase II
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🧪 Phase II
Basic Information
| ChEMBL ID | CHEMBL3989870 |
| Name | BERZOSERTIB |
| Phase | Phase II |
| Structure Type | MOL |
| InChI Key | JZCWLJDSIRUGIN-UHFFFAOYSA-N |
22
Targets
40
Activities
2
Assay Types
2
PK Parameters
20
Publications
6
Known Names
18
Indications
1
Mechanisms
Molecular Properties
463.6
MW (Da)
3.95
ALogP
8
HBA
2
HBD
124.0
PSA (Ų)
0.42
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Chirality | Achiral |
Mechanism of Action
| Mechanism | Action Type | Target | Direct | Efficacy |
|---|---|---|---|---|
| Serine-protein kinase ATR inhibitor | INHIBITOR | Serine/threonine-protein kinase ATR | ✓ | ✓ |
Indications
Leiomyosarcoma Ovarian Neoplasms Ovarian Neoplasms Ovarian Neoplasms Prostatic Neoplasms Prostatic Neoplasms Small Cell Lung Carcinoma Carcinoma, Non-Small-Cell Lung Carcinoma, Squamous Cell Colorectal Neoplasms Head and Neck Neoplasms Neoplasms Pancreatic Neoplasms Squamous Cell Carcinoma of Head and Neck Squamous Cell Carcinoma of Head and Neck Squamous Cell Carcinoma of Head and Neck Triple Negative Breast Neoplasms Uterine Cervical Neoplasms
Activity Summary
IC50 20 meas. best 9.77
Ki 20 meas. best 9.83
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase ATR CHEMBL5024 | Ki | 9.83 | 9.768 | 0.1 | 5 |
| Serine/threonine-protein kinase ATR CHEMBL5024 | IC50 | 9.77 | 8.035 | 0.2 | 6 |
| Alpha-1-antitrypsin-related protein CHEMBL4879431 | IC50 | 9.7 | 9.7 | 0.2 | 1 |
| SARS-CoV-2 CHEMBL4303835 | IC50 | 8.37 | 6.4633 | 4.3 | 6 |
| Unchecked CHEMBL612545 | IC50 | 8.3 | 8.3 | 5.0 | 1 |
| Vascular endothelial growth factor receptor 3 CHEMBL1955 | Ki | 8.1 | 8.1 | 8.0 | 1 |
| Mitogen-activated protein kinase kinase kinase 9 CHEMBL2872 | Ki | 7.82 | 7.82 | 15.0 | 1 |
| Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974 | Ki | 7.75 | 7.32 | 18.0 | 2 |
| HT-29 CHEMBL384 | IC50 | 7.72 | 7.72 | 19.0 | 1 |
| Dual specificity tyrosine-phosphorylation-regulated kinase 2 CHEMBL4376 | Ki | 7.58 | 7.58 | 26.0 | 1 |
| Tyrosine-protein kinase Mer CHEMBL5331 | Ki | 7.52 | 7.52 | 30.0 | 1 |
| Glycogen synthase kinase-3 alpha CHEMBL2850 | Ki | 7.48 | 7.48 | 33.0 | 1 |
| Mast/stem cell growth factor receptor Kit CHEMBL1936 | Ki | 7.41 | 7.41 | 39.0 | 1 |
| Serine-protein kinase ATM CHEMBL3797 | Ki | 7.36 | 7.36 | 44.0 | 1 |
| Tyrosine-protein kinase ABL1 CHEMBL1862 | Ki | 7.23 | 7.23 | 59.0 | 1 |
| Serine-protein kinase ATM CHEMBL3797 | IC50 | 7.07 | 7.07 | 85.0 | 1 |
| Glycogen synthase kinase-3 beta CHEMBL262 | Ki | 6.85 | 6.85 | 140.0 | 1 |
| PI3-kinase p110-alpha/p85-alpha CHEMBL2111367 | Ki | 6.85 | 6.85 | 140.0 | 1 |
| Tyrosine-protein kinase JAK2 CHEMBL2971 | Ki | 6.82 | 6.82 | 150.0 | 1 |
| Tyrosine-protein kinase SYK CHEMBL2599 | Ki | 6.72 | 6.72 | 190.0 | 1 |
| Phosphatidylinositol 3-kinase regulatory subunit alpha CHEMBL2506 | IC50 | 6.12 | 6.12 | 750.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 5.52 | 5.52 | 3000.0 | 1 |
| DNA-dependent protein kinase catalytic subunit CHEMBL3142 | IC50 | 5.44 | 5.44 | 3600.0 | 1 |
| Serine/threonine-protein kinase mTOR CHEMBL2842 | IC50 | 5.32 | 5.32 | 4800.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 26.0 | mL.min-1.kg-1 | Rattus norvegicus |
| T1/2 | 11.6 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL4689842 | HEK-293T | 504 |
| - | 10.6019/CHEMBL4689842 | Fibroblast | 504 |
| - | 10.6019/CHEMBL4689842 | U2OS | 504 |
| 31074988 | 10.1021/acs.jmedchem.9b00426 | Unchecked | 19 |
| - | 10.6019/CHEMBL5303304 | HEK-293T | 9 |
| 27823879 | 10.1016/j.ejmech.2016.10.037 | MDCK | 8 |
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 8 |
| - | 10.6019/CHEMBL5724696 | U2OS | 8 |
| - | 10.6019/CHEMBL5303304 | U2OS | 7 |
| - | 10.6019/CHEMBL5303304 | Fibroblast | 6 |
| 31074988 | 10.1021/acs.jmedchem.9b00426 | ADMET | 5 |
| - | 10.6019/CHEMBL4495565 | Vero C1008 | 4 |
| - | 10.6019/CHEMBL4651402 | SARS-CoV-2 | 4 |
| - | 10.6019/CHEMBL4495565 | ADMET | 4 |
| 28131712 | 10.1016/j.bmcl.2017.01.045 | ADMET | 3 |
| 38325007 | 10.1016/j.ejmech.2024.116159 | Unchecked | 3 |
| 33539089 | 10.1021/acs.jmedchem.0c01467 | SARS-CoV-2 | 2 |
| 31074988 | 10.1021/acs.jmedchem.9b00426 | No relevant target | 2 |
| - | 10.6019/CHEMBL4651402 | Vero C1008 | 2 |
| 31074988 | 10.1021/acs.jmedchem.9b00426 | Receptor-type tyrosine-protein kinase FLT3 | 2 |
Data from ChEMBL 36 via Core Engine